12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile

C90H72B2N8 — CID 176851430

About 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile

12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile (PubChem CID 176851430) has the molecular formula C90H72B2N8 and a molecular weight of 1287.25 g/mol. Its IUPAC name is 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile.

Molecular Properties

• Compound Name: 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile
• PubChem CID: 176851430
• Molecular Formula: C90H72B2N8
• Molecular Weight: 1287.25 g/mol
• Exact Mass: 1286.61
• IUPAC Name: 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile
• SMILES: Cc1cc(C)cc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccc(C#N)cc2N3c2cc(C)cc(C)c2)B2c3ccc(C#N)cc3N(c3cc(C)cc(C)c3)c3cc(N(c4cc(C)ccc4C)c4cc(C)ccc4C)cc(c32)N5c2ccccc2)c1
• InChI: InChI=1S/C90H72B2N8/c1-55-26-28-63(9)79(43-55)98(80-44-56(2)27-29-64(80)10)74-49-86-90-88(50-74)100(72-41-61(7)36-62(8)42-72)82-46-66(54-94)31-33-76(82)92(90)78-51-77-83(52-84(78)97(86)69-24-18-13-19-25-69)96(68-22-16-12-17-23-68)85-47-73(95(67-20-14-11-15-21-67)70-37-57(3)34-58(4)38-70)48-87-89(85)91(77)75-32-30-65(53-93)45-81(75)99(87)71-39-59(5)35-60(6)40-71/h11-52H,1-10H3
• InChIKey: CDDSOASHYVZIHI-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 67.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.25
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile?

The IUPAC name of 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile (CID 176851430) is 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile.

What is the SMILES notation for 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile?

The canonical SMILES for 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile is Cc1cc(C)cc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccc(C#N)cc2N3c2cc(C)cc(C)c2)B2c3ccc(C#N)cc3N(c3cc(C)cc(C)c3)c3cc(N(c4cc(C)ccc4C)c4cc(C)ccc4C)cc(c32)N5c2ccccc2)c1.

What is the InChIKey of 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile?

The InChIKey is CDDSOASHYVZIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H72B2N8/c1-55-26-28-63(9)79(43-55)98(80-44-56(2)27-29-64(80)10)74-49-86-90-88(50-74)100(72-41-61(7)36-62(8)42-72)82-46-66(54-94)31-33-76(82)92(90)78-51-77-83(52-84(78)97(86)69-24-18-13-19-25-69)96(68-22-16-12-17-23-68)85-47-73(95(67-20-14-11-15-21-67)70-37-57(3)34-58(4)38-70)48-87-89(85)91(77)75-32-30-65(53-93)45-81(75)99(87)71-39-59(5)35-60(6)40-71/h11-52H,1-10H3.

What are the key properties of 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile?

12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile has a molecular weight of 1287.25 g/mol, XLogP of 19.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12,28-bis(3,5-dimethylphenyl)-15-(N-(3,5-dimethylphenyl)anilino)-25-(N-(2,5-dimethylphenyl)-2,5-dimethylanilino)-18,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene-9,31-dicarbonitrile is sourced from PubChem (CID 176851430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).